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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:46:33 UTC

Update Date

2022-03-07 02:53:57 UTC

HMDB ID

HMDB0034000

Secondary Accession Numbers

HMDB34000

Metabolite Identification

Common Name

Panaxydol

Description

Panaxydol belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Thus, panaxydol is considered to be a fatty alcohol. Based on a literature review a small amount of articles have been published on Panaxydol.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0034000
     RDKit          3D
Panaxydol
 43 43  0  0  0  0  0  0  0  0999 V2000
    8.8020    0.0613    0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7533    0.0210    1.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6008   -0.6278    2.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9093   -1.9839    2.5289 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3691   -0.4902    1.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3732   -0.3693    0.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2126   -0.2108    0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2325   -0.0706   -0.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0567    0.1043   -1.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0541    1.0349   -0.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5656    0.5268    0.4976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3202    0.5570   -0.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4451    1.5452   -0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7794    0.8827   -0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2182   -0.0116   -1.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5529   -0.6188   -0.9736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6332    0.3987   -0.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9485   -0.2934   -0.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8301   -1.1089    0.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9847   -0.3886   -0.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6435    0.5356   -0.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5637    0.4671    2.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3868   -0.1996    3.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0962   -2.5315    2.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3368    0.5843   -2.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6400   -0.8760   -1.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336    2.0877   -0.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5622   -0.4123   -1.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4571    2.1735   -1.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2696    2.2123    0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5186    1.6987   -0.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7621    0.2936    0.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3256    0.5454   -2.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4757   -0.8048   -1.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4157   -1.1551    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8596   -1.3981   -1.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7732    0.9414   -1.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4161    1.1266    0.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2323   -0.9233   -1.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7155    0.4880   -0.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8056   -2.1937    0.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9050   -0.8626    1.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6928   -0.9238    1.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  3  0
  6  7  1  0
  7  8  3  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 12 10  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  0
  4 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 12 28  1  0
 13 29  1  0
 13 30  1  0
 14 31  1  0
 14 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 19 42  1  0
 19 43  1  0
M  END


  Mrv0541 05061307292D          

 19 19  0  0  0  0            999 V2000
   -4.3164   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2256   -0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5112   -0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6533   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3677   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9388   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0822   -0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7967   -0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5099   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7967    0.7441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  3  0  0  0  0
 12  9  3  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15  4  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 19 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034000

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCC1OC1CC#CC#CC(O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C17H24O2/c1-3-5-6-7-10-13-16-17(19-16)14-11-8-9-12-15(18)4-2/h4,15-18H,2-3,5-7,10,13-14H2,1H3

> <INCHI_KEY>
GVLDSGIQZAFIAN-UHFFFAOYSA-N

> <FORMULA>
C17H24O2

> <MOLECULAR_WEIGHT>
260.3713

> <EXACT_MASS>
260.177630012

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
32.898713508739846

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-(3-heptyloxiran-2-yl)oct-1-en-4,6-diyn-3-ol

> <ALOGPS_LOGP>
4.68

> <JCHEM_LOGP>
4.5119963819999995

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.668319073133024

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.293537750389156

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5452057555158127

> <JCHEM_POLAR_SURFACE_AREA>
32.76

> <JCHEM_REFRACTIVITY>
79.66849999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
panaxydol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034000
     RDKit          3D
Panaxydol
 43 43  0  0  0  0  0  0  0  0999 V2000
    8.8020    0.0613    0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7533    0.0210    1.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6008   -0.6278    2.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9093   -1.9839    2.5289 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3691   -0.4902    1.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3732   -0.3693    0.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2126   -0.2108    0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2325   -0.0706   -0.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0567    0.1043   -1.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0541    1.0349   -0.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5656    0.5268    0.4976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3202    0.5570   -0.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4451    1.5452   -0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7794    0.8827   -0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2182   -0.0116   -1.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5529   -0.6188   -0.9736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6332    0.3987   -0.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9485   -0.2934   -0.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8301   -1.1089    0.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9847   -0.3886   -0.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6435    0.5356   -0.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5637    0.4671    2.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3868   -0.1996    3.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0962   -2.5315    2.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3368    0.5843   -2.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6400   -0.8760   -1.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336    2.0877   -0.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5622   -0.4123   -1.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4571    2.1735   -1.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2696    2.2123    0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5186    1.6987   -0.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7621    0.2936    0.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3256    0.5454   -2.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4757   -0.8048   -1.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4157   -1.1551    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8596   -1.3981   -1.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7732    0.9414   -1.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4161    1.1266    0.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2323   -0.9233   -1.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7155    0.4880   -0.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8056   -2.1937    0.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9050   -0.8626    1.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6928   -0.9238    1.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  3  0
  6  7  1  0
  7  8  3  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 12 10  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  0
  4 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 12 28  1  0
 13 29  1  0
 13 30  1  0
 14 31  1  0
 14 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 19 42  1  0
 19 43  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -8.057  -4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.488  -0.151   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.724  -3.231   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.154  -0.921   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.390  -4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.056  -3.231   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.723  -4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.819  -2.461   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.153  -1.691   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.389  -3.231   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.486  -3.231   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.487  -0.921   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.055  -4.001   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.152  -4.001   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.821  -0.151   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.278  -3.231   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.818  -3.231   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      10.821   1.389   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       2.048  -1.897   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2   15                                                       
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6   10                                                       
CONECT    8    9   11                                                       
CONECT    9    8   12                                                       
CONECT   10    7   13                                                       
CONECT   11    8   14                                                       
CONECT   12    9   15                                                       
CONECT   13   10   16                                                       
CONECT   14   11   17                                                       
CONECT   15    4   12   18                                                  
CONECT   16   13   17   19                                                  
CONECT   17   14   16   19                                                  
CONECT   18   15                                                            
CONECT   19   16   17                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   38    0
END

COMPND    HMDB0034000
HETATM    1  C1  UNL     1       8.802   0.061   0.415  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.753   0.021   1.734  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.601  -0.628   2.398  1.00  0.00           C  
HETATM    4  O1  UNL     1       7.909  -1.984   2.529  1.00  0.00           O  
HETATM    5  C4  UNL     1       6.369  -0.490   1.591  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.373  -0.369   0.917  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.213  -0.211   0.116  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.233  -0.071  -0.586  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.057   0.104  -1.459  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.054   1.035  -0.809  1.00  0.00           C  
HETATM   11  O2  UNL     1       0.566   0.527   0.498  1.00  0.00           O  
HETATM   12  C10 UNL     1      -0.320   0.557  -0.585  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.445   1.545  -0.426  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.779   0.883  -0.204  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.218  -0.012  -1.317  1.00  0.00           C  
HETATM   16  C14 UNL     1      -4.553  -0.619  -0.974  1.00  0.00           C  
HETATM   17  C15 UNL     1      -5.633   0.399  -0.771  1.00  0.00           C  
HETATM   18  C16 UNL     1      -6.948  -0.293  -0.443  1.00  0.00           C  
HETATM   19  C17 UNL     1      -6.830  -1.109   0.805  1.00  0.00           C  
HETATM   20  H1  UNL     1       7.985  -0.389  -0.143  1.00  0.00           H  
HETATM   21  H2  UNL     1       9.644   0.536  -0.121  1.00  0.00           H  
HETATM   22  H3  UNL     1       9.564   0.467   2.293  1.00  0.00           H  
HETATM   23  H4  UNL     1       7.387  -0.200   3.405  1.00  0.00           H  
HETATM   24  H5  UNL     1       7.096  -2.532   2.656  1.00  0.00           H  
HETATM   25  H6  UNL     1       2.337   0.584  -2.418  1.00  0.00           H  
HETATM   26  H7  UNL     1       1.640  -0.876  -1.686  1.00  0.00           H  
HETATM   27  H8  UNL     1       1.334   2.088  -0.675  1.00  0.00           H  
HETATM   28  H9  UNL     1      -0.562  -0.412  -1.082  1.00  0.00           H  
HETATM   29  H10 UNL     1      -1.457   2.173  -1.345  1.00  0.00           H  
HETATM   30  H11 UNL     1      -1.270   2.212   0.441  1.00  0.00           H  
HETATM   31  H12 UNL     1      -3.519   1.699  -0.062  1.00  0.00           H  
HETATM   32  H13 UNL     1      -2.762   0.294   0.724  1.00  0.00           H  
HETATM   33  H14 UNL     1      -3.326   0.545  -2.290  1.00  0.00           H  
HETATM   34  H15 UNL     1      -2.476  -0.805  -1.545  1.00  0.00           H  
HETATM   35  H16 UNL     1      -4.416  -1.155   0.001  1.00  0.00           H  
HETATM   36  H17 UNL     1      -4.860  -1.398  -1.698  1.00  0.00           H  
HETATM   37  H18 UNL     1      -5.773   0.941  -1.733  1.00  0.00           H  
HETATM   38  H19 UNL     1      -5.416   1.127   0.022  1.00  0.00           H  
HETATM   39  H20 UNL     1      -7.232  -0.923  -1.299  1.00  0.00           H  
HETATM   40  H21 UNL     1      -7.715   0.488  -0.342  1.00  0.00           H  
HETATM   41  H22 UNL     1      -6.806  -2.194   0.604  1.00  0.00           H  
HETATM   42  H23 UNL     1      -5.905  -0.863   1.369  1.00  0.00           H  
HETATM   43  H24 UNL     1      -7.693  -0.924   1.497  1.00  0.00           H  
CONECT    1    2    2   20   21
CONECT    2    3   22
CONECT    3    4    5   23
CONECT    4   24
CONECT    5    6    6    6
CONECT    6    7
CONECT    7    8    8    8
CONECT    8    9
CONECT    9   10   25   26
CONECT   10   11   12   27
CONECT   11   12
CONECT   12   13   28
CONECT   13   14   29   30
CONECT   14   15   31   32
CONECT   15   16   33   34
CONECT   16   17   35   36
CONECT   17   18   37   38
CONECT   18   19   39   40
CONECT   19   41   42   43
END

HMDB0034000
     RDKit          3D
Panaxydol
 43 43  0  0  0  0  0  0  0  0999 V2000
    8.8020    0.0613    0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7533    0.0210    1.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6008   -0.6278    2.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9093   -1.9839    2.5289 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3691   -0.4902    1.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3732   -0.3693    0.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2126   -0.2108    0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2325   -0.0706   -0.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0567    0.1043   -1.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0541    1.0349   -0.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5656    0.5268    0.4976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3202    0.5570   -0.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4451    1.5452   -0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7794    0.8827   -0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2182   -0.0116   -1.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5529   -0.6188   -0.9736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6332    0.3987   -0.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9485   -0.2934   -0.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8301   -1.1089    0.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9847   -0.3886   -0.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6435    0.5356   -0.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5637    0.4671    2.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3868   -0.1996    3.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0962   -2.5315    2.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3368    0.5843   -2.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6400   -0.8760   -1.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336    2.0877   -0.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5622   -0.4123   -1.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4571    2.1735   -1.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2696    2.2123    0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5186    1.6987   -0.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7621    0.2936    0.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3256    0.5454   -2.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4757   -0.8048   -1.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4157   -1.1551    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8596   -1.3981   -1.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7732    0.9414   -1.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4161    1.1266    0.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2323   -0.9233   -1.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7155    0.4880   -0.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8056   -2.1937    0.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9050   -0.8626    1.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6928   -0.9238    1.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  3  0
  6  7  1  0
  7  8  3  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 12 10  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  0
  4 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 12 28  1  0
 13 29  1  0
 13 30  1  0
 14 31  1  0
 14 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 19 42  1  0
 19 43  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(-)-Panaxydol	HMDB
8-(3-Heptyloxiranyl)-1-octene-4,6-diyn-3-ol	HMDB
8-(3-Heptyloxiranyl)-1-octene-4,6-diyn-3-ol, 9ci	HMDB
9,10-Epoxy-1-heptadecene-4,6-diyn-3-ol	HMDB

Chemical Formula

C₁₇H₂₄O₂

Average Molecular Weight

260.3713

Monoisotopic Molecular Weight

260.177630012

IUPAC Name

8-(3-heptyloxiran-2-yl)oct-1-en-4,6-diyn-3-ol

Traditional Name

panaxydol

CAS Registry Number

72800-72-7

SMILES

CCCCCCCC1OC1CC#CC#CC(O)C=C

InChI Identifier

InChI=1S/C17H24O2/c1-3-5-6-7-10-13-16-17(19-16)14-11-8-9-12-15(18)4-2/h4,15-18H,2-3,5-7,10,13-14H2,1H3

InChI Key

GVLDSGIQZAFIAN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

Fatty alcohol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Fatty alcohols (LMFA05000028 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0034000)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034000)

Source

Endogenous

Endogenous (HMDB: HMDB0034000)

Plant

Plant (HMDB: HMDB0034000)

Animal

Animal (HMDB: HMDB0034000)

Exogenous

Food

Food (HMDB: HMDB0034000)

Tea

Exogenous (HMDB: HMDB0034000)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0034000)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0034000)

Lipid metabolism pathway (HMDB: HMDB0034000)

Cellular process

Cell signaling (HMDB: HMDB0034000)

Biochemical process

Lipid transport (HMDB: HMDB0034000)

Role

Biological role

Energy source (HMDB: HMDB0034000)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034000)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	7.87 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0065 g/L	ALOGPS
logP	4.68	ALOGPS
logP	4.51	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	13.29	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	32.76 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	79.67 m³·mol⁻¹	ChemAxon
Polarizability	32.9 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	167.405	31661259
DarkChem	[M-H]-	168.137	31661259
DeepCCS	[M+H]+	160.343	30932474
DeepCCS	[M-H]-	157.412	30932474
DeepCCS	[M-2H]-	193.217	30932474
DeepCCS	[M+Na]+	168.995	30932474
AllCCS	[M+H]+	172.0	32859911
AllCCS	[M+H-H2O]+	168.6	32859911
AllCCS	[M+NH4]+	175.2	32859911
AllCCS	[M+Na]+	176.1	32859911
AllCCS	[M-H]-	171.9	32859911
AllCCS	[M+Na-2H]-	172.8	32859911
AllCCS	[M+HCOO]-	174.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	8.29 minutes	32390414
Predicted by Siyang on May 30, 2022	16.8062 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.11 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	28.9 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2641.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	455.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	197.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	237.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	460.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	876.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	828.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	81.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1555.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	458.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1580.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	548.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	337.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	515.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	487.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	7.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Panaxydol	CCCCCCCC1OC1CC#CC#CC(O)C=C	3258.0	Standard polar	33892256
Panaxydol	CCCCCCCC1OC1CC#CC#CC(O)C=C	2088.9	Standard non polar	33892256
Panaxydol	CCCCCCCC1OC1CC#CC#CC(O)C=C	2195.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Panaxydol,1TMS,isomer #1	C=CC(C#CC#CCC1OC1CCCCCCC)O[Si](C)(C)C	2232.3	Semi standard non polar	33892256
Panaxydol,1TBDMS,isomer #1	C=CC(C#CC#CCC1OC1CCCCCCC)O[Si](C)(C)C(C)(C)C	2443.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Panaxydol GC-MS (Non-derivatized) - 70eV, Positive	splash10-00lu-9760000000-b613d1b3d440df33b2f0	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Panaxydol GC-MS (1 TMS) - 70eV, Positive	splash10-000f-9331000000-40d8bd2f405dafc533e2	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Panaxydol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaxydol 10V, Positive-QTOF	splash10-03di-0490000000-1fe63640d3580acf8dce	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaxydol 20V, Positive-QTOF	splash10-08gi-5920000000-018b6d8baf6fc26db868	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaxydol 40V, Positive-QTOF	splash10-0k96-9200000000-51293e0f9f23b6800774	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaxydol 10V, Negative-QTOF	splash10-0a4i-0390000000-3a19e268d088b7f94ea2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaxydol 20V, Negative-QTOF	splash10-0a4i-3970000000-e25ed10f6b9886ab5a2b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaxydol 40V, Negative-QTOF	splash10-052f-9600000000-4e334619f0e3158f3b0a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaxydol 10V, Positive-QTOF	splash10-03dl-2390000000-71e81cf922ac80189583	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaxydol 20V, Positive-QTOF	splash10-0w2l-9640000000-53213d5e08dafb9d7895	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaxydol 40V, Positive-QTOF	splash10-0w29-9600000000-0e19cb12a6427fd4c00a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaxydol 10V, Negative-QTOF	splash10-0a4i-0090000000-046fe3bf80cb34945c32	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaxydol 20V, Negative-QTOF	splash10-0a4i-3890000000-d6f5250b5c977e892448	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaxydol 40V, Negative-QTOF	splash10-03xu-9510000000-3d8f47ba0fcaac385bb9	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB012234

KNApSAcK ID

C00030922

Chemspider ID

4446401

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5283280

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1839721

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Panaxydol (HMDB0034000)

MOL for HMDB0034000 (Panaxydol)

3D MOL for HMDB0034000 (Panaxydol)

3D SDF for HMDB0034000 (Panaxydol)

3D-SDF for HMDB0034000 (Panaxydol)

PDB for HMDB0034000 (Panaxydol)

3D PDB for HMDB0034000 (Panaxydol)

SMILES for HMDB0034000 (Panaxydol)

INCHI for HMDB0034000 (Panaxydol)

Structure for HMDB0034000 (Panaxydol)

3D Structure for HMDB0034000 (Panaxydol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra